N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide

C25H28N2O4 — CID 39696834

IUPACN-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
SMILESO=C(Nc1cccc(CNC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c1)C1CC1
InChIInChI=1S/C25H28N2O4/c28-23(18-6-7-18)27-20-5-3-4-17(14-20)16-26-24(29)25(10-1-2-11-25)19-8-9-21-22(15-19)31-13-12-30-21/h3-5,8-9,14-15,18H,1-2,6-7,10-13,16H2,(H,26,29)(H,27,28)
InChIKeyJRSLYRRIGMHDTH-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.93
Rot. Bonds6

About N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide

N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide (PubChem CID 39696834) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
PubChem CID39696834
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
SMILESO=C(Nc1cccc(CNC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c1)C1CC1
InChIInChI=1S/C25H28N2O4/c28-23(18-6-7-18)27-20-5-3-4-17(14-20)16-26-24(29)25(10-1-2-11-25)19-8-9-21-22(15-19)31-13-12-30-21/h3-5,8-9,14-15,18H,1-2,6-7,10-13,16H2,(H,26,29)(H,27,28)
InChIKeyJRSLYRRIGMHDTH-UHFFFAOYSA-N
XLogP3.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 55451108
N-(1,3-benzodioxol-5-yl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarbonyl]piperidine-4-carboxamide
CID 39641294
1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
CID 46418726
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 119710727
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 113198650
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 55679093
1-(aminomethyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 115453168
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2,2-dimethylpropanoylamino)phenyl]cyclopentane-1-carboxamide
CID 31816680
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 55743758
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 113198645
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]cyclopentane-1-carboxamide
CID 34873776

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide?
The IUPAC name of N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide (CID 39696834) is N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide is O=C(Nc1cccc(CNC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c1)C1CC1.
What is the InChIKey of N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide?
The InChIKey is JRSLYRRIGMHDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-23(18-6-7-18)27-20-5-3-4-17(14-20)16-26-24(29)25(10-1-2-11-25)19-8-9-21-22(15-19)31-13-12-30-21/h3-5,8-9,14-15,18H,1-2,6-7,10-13,16H2,(H,26,29)(H,27,28).
What are the key properties of N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide?
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 39696834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).